First Principles calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

被引：1

作者：

Gui, Fang ^{[1
]}

Zhou, Shi-Yun ^{[1
]}

Yan, Wan-Jun ^{[1
]}

Zhang, Chun-Hong ^{[1
]}

Guo, Xiao-Tian ^{[1
]}

Yang, Yong ^{[1
]}

机构：

[1] An Shun Univ, Dept Phys & Elect Sci, An Shun 561000, Peoples R China

来源：

ADVANCED MATERIALS RESEARCH | 2011年 / 213卷

关键词：

Doped beta-FeSi(2); Geometrical structure; Electronic structure; First principle; BETA-FESI2;

D O I：

10.4028/www.scientific.net/AMR.213.483

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and optical properties of Fe(1-x)Mn(x)Si(2) have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of beta-FeSi(2) increase and the band gap increase with increasing of Mn.

引用

页码：483 / 486

页数：4

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